2-methylpropyl 4-methyl-2-oxo-6-[3-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate

C29H37N3O4 — CID 42661272

IUPAC2-methylpropyl 4-methyl-2-oxo-6-[3-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2cccc(NC(=O)C(CC)c3ccccc3)c2)C(C(=O)OCC(C)C)=C1C
InChIInChI=1S/C29H37N3O4/c1-6-16-32-20(5)25(28(34)36-18-19(3)4)26(31-29(32)35)22-14-11-15-23(17-22)30-27(33)24(7-2)21-12-9-8-10-13-21/h8-15,17,19,24,26H,6-7,16,18H2,1-5H3,(H,30,33)(H,31,35)
InChIKeyVHEDKHWOYNKJRJ-UHFFFAOYSA-N
MW491.63 g/mol
LogP5.77
Rot. Bonds10

About 2-methylpropyl 4-methyl-2-oxo-6-[3-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate

2-methylpropyl 4-methyl-2-oxo-6-[3-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661272) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 2-methylpropyl 4-methyl-2-oxo-6-[3-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-methyl-2-oxo-6-[3-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42661272
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name2-methylpropyl 4-methyl-2-oxo-6-[3-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2cccc(NC(=O)C(CC)c3ccccc3)c2)C(C(=O)OCC(C)C)=C1C
InChIInChI=1S/C29H37N3O4/c1-6-16-32-20(5)25(28(34)36-18-19(3)4)26(31-29(32)35)22-14-11-15-23(17-22)30-27(33)24(7-2)21-12-9-8-10-13-21/h8-15,17,19,24,26H,6-7,16,18H2,1-5H3,(H,30,33)(H,31,35)
InChIKeyVHEDKHWOYNKJRJ-UHFFFAOYSA-N
XLogP5.77
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methylpropyl 4-methyl-2-oxo-6-[3-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

2-methylpropyl 6-[3-(ethylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 5227089
2-methylpropyl 6-[4-[(2,2-diphenylacetyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 5037147
2-methylpropyl 6-[3-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661262
2-methylpropyl 6-[3-[(2-fluorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756614
2-methylpropyl (6R)-6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098850
2-methylpropyl 6-[3-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661683
2-methoxyethyl 4-methyl-2-oxo-6-[4-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661035
2-methylpropyl 6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661687
2-methylpropyl 4-methyl-6-[3-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661679
ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(2-phenylbutanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661195
2-methylpropyl (6S)-6-[3-[(2,2-diphenylacetyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93101689
2-methylpropyl 3-ethyl-4-methyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3943532

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-methyl-2-oxo-6-[3-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 4-methyl-2-oxo-6-[3-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661272) is 2-methylpropyl 4-methyl-2-oxo-6-[3-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-methyl-2-oxo-6-[3-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 4-methyl-2-oxo-6-[3-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2cccc(NC(=O)C(CC)c3ccccc3)c2)C(C(=O)OCC(C)C)=C1C.
What is the InChIKey of 2-methylpropyl 4-methyl-2-oxo-6-[3-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is VHEDKHWOYNKJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-6-16-32-20(5)25(28(34)36-18-19(3)4)26(31-29(32)35)22-14-11-15-23(17-22)30-27(33)24(7-2)21-12-9-8-10-13-21/h8-15,17,19,24,26H,6-7,16,18H2,1-5H3,(H,30,33)(H,31,35).
What are the key properties of 2-methylpropyl 4-methyl-2-oxo-6-[3-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
2-methylpropyl 4-methyl-2-oxo-6-[3-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 491.63 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-methyl-2-oxo-6-[3-(2-phenylbutanoylamino)phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).